13-(1,3-dihydroxypropan-2-ylamino)-6,20-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

C29H28N4O11 — CID 143148635

About 13-(1,3-dihydroxypropan-2-ylamino)-6,20-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

13-(1,3-dihydroxypropan-2-ylamino)-6,20-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione (PubChem CID 143148635) has the molecular formula C29H28N4O11 and a molecular weight of 608.56 g/mol. Its IUPAC name is 13-(1,3-dihydroxypropan-2-ylamino)-6,20-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione.

Molecular Properties

• Compound Name: 13-(1,3-dihydroxypropan-2-ylamino)-6,20-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
• PubChem CID: 143148635
• Molecular Formula: C29H28N4O11
• Molecular Weight: 608.56 g/mol
• Exact Mass: 608.18
• IUPAC Name: 13-(1,3-dihydroxypropan-2-ylamino)-6,20-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
• SMILES: O=C1c2c(c3c4ccc(O)cc4n(C4(O)COC(CO)C(O)C4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NC(CO)CO
• InChI: InChI=1S/C29H28N4O11/c34-7-11(8-35)31-33-27(41)21-19-14-3-1-12(37)5-16(14)30-23(19)24-20(22(21)28(33)42)15-4-2-13(38)6-17(15)32(24)29(43)10-44-18(9-36)25(39)26(29)40/h1-6,11,18,25-26,30-31,34-40,43H,7-10H2
• InChIKey: QIHGCRSNTOHXMM-UHFFFAOYSA-N
• XLogP: -0.95
• TPSA: 241.20 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	608.56
LogP ≤ 5	-0.95
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-(1,3-dihydroxypropan-2-ylamino)-6,20-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?

The IUPAC name of 13-(1,3-dihydroxypropan-2-ylamino)-6,20-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione (CID 143148635) is 13-(1,3-dihydroxypropan-2-ylamino)-6,20-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione.

What is the SMILES notation for 13-(1,3-dihydroxypropan-2-ylamino)-6,20-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?

The canonical SMILES for 13-(1,3-dihydroxypropan-2-ylamino)-6,20-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione is O=C1c2c(c3c4ccc(O)cc4n(C4(O)COC(CO)C(O)C4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NC(CO)CO.

What is the InChIKey of 13-(1,3-dihydroxypropan-2-ylamino)-6,20-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?

The InChIKey is QIHGCRSNTOHXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O11/c34-7-11(8-35)31-33-27(41)21-19-14-3-1-12(37)5-16(14)30-23(19)24-20(22(21)28(33)42)15-4-2-13(38)6-17(15)32(24)29(43)10-44-18(9-36)25(39)26(29)40/h1-6,11,18,25-26,30-31,34-40,43H,7-10H2.

What are the key properties of 13-(1,3-dihydroxypropan-2-ylamino)-6,20-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?

13-(1,3-dihydroxypropan-2-ylamino)-6,20-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione has a molecular weight of 608.56 g/mol, XLogP of -0.95, 6 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(1,3-dihydroxypropan-2-ylamino)-6,20-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione is sourced from PubChem (CID 143148635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).